N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2H-pyran-5-carboxamide

• ChemBase ID: 697866
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(c2c(cn1)C(NC(=O)c1coc(=O)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=c1ccc(co1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-5-3-7-18(14(13)2)24-19-8-4-6-17(16(19)11-22-24)23-21(26)15-9-10-20(25)27-12-15/h3,5,7,9-12,17H,4,6,8H2,1-2H3,(H,23,26)
• InChIKey: LAUDEUSBMIHMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2H-pyran-5-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxopyran-3-carboxamide
• Synonyms: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2H-pyran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.18775
• LogD (pH = 7.4): 3.1878297
• Log P: 3.1878307
• Molar Refractivity: 104.0836 cm^3
• Polarizability: 39.2978 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -5.3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 3